ChemSpider 2D Image | VC4070000 | C9H7NO


  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID62357

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

210-268-2 [EINECS]
4-Chinolinol [German] [ACD/IUPAC Name]
4-Quinoléinol [French] [ACD/IUPAC Name]
4-Quinolinol [ACD/Index Name] [ACD/IUPAC Name]
529-37-3 [RN]
611-36-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2900 [DBID]
MFCD00006777 [DBID]
55060_FLUKA [DBID]
611-36-9 ; 529-37-3 [DBID]
611-36-9,529-37-3 [DBID]
AIDS020542 [DBID]
AIDS-020542 [DBID]
BRN 1524969 [DBID]
C06343 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      200-206 °C SynQuest
      203 °C TCI Q0029
      149-152 °C (Literature) Indofine [021817]
      201-205 °C Alfa Aesar
      200-202 °C Manchester Organics H22646
      201 °C Jean-Claude Bradley Open Melting Point Dataset 23355
      203 °C Jean-Claude Bradley Open Melting Point Dataset 5251
      201-205 °C Matrix Scientific
      201-205 °C Alfa Aesar A15859
      201-205 °C Matrix Scientific 073599
      200-206 °C SynQuest 60544,
      149-152 °C (Literature) Indofine [021817] , [021817]
      200-206 °C SynQuest 60544, 4H56-1-P3
      200-202 °C Parchem – fine & specialty chemicals 29728
      200-202 °C Sigma-Aldrich ALDRICH-H58005
      200-202 °C Oakwood 050335
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41409]
      Yellow Powder Novochemy [NC-00814]
    • Safety:

      20/21/22 Novochemy [NC-00814] , [NC-41409]
      20/21/36/37/39 Novochemy [NC-00814] , [NC-41409]
      26-37 Alfa Aesar A15859
      36/37/38 Alfa Aesar A15859
      GHS07; GHS09 Novochemy [NC-00814] , [NC-41409]
      H304; H332 Novochemy [NC-00814]
      H315-H319-H335 Alfa Aesar A15859
      H332; H403 Novochemy [NC-41409]
      IRRITANT Matrix Scientific 073599
      Irritant/Air Sensitive/Store under Argon SynQuest 4H56-1-P3, 60544
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15859
      P332+P313; P305+P351+P338 Novochemy [NC-00814] , [NC-41409]
      R52/53 Novochemy [NC-00814] , [NC-41409]
      Warning Alfa Aesar A15859
      Warning Novochemy [NC-00814] , [NC-41409]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15859
      Xi Abblis Chemicals AB1001454
    • Chemical Class:

      A monohydroxyquinoline carrying a hydroxy group at position 4. ChEBI CHEBI:15815
  • Gas Chromatography

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 313.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 143.1±20.4 °C
Index of Refraction: 1.691
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.36
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 33 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 115.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.29
    Log Kow (Exper. database match) =  0.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00158  (Modified Grain method)
    Subcooled liquid VP: 0.00481 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.545e+004
       log Kow used: 0.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6250 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4263.4 mg/L
    Wat Sol (Exper. database match) =  6250.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.186E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (exp database)
  Log Kaw used:  -6.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4515
   Biowin2 (Non-Linear Model)     :   0.1958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2856
   Biowin6 (MITI Non-Linear Model):   0.1794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3624
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.641 Pa (0.00481 mm Hg)
  Log Koa (Koawin est  ): 7.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-006 
       Octanol/air (Koa) model:  8.18E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000169 
       Mackay model           :  0.000374 
       Octanol/air (Koa) model:  0.000654 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6546 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.56
      Log Koc:  1.334 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.58 (expkow database)

 Volatilization from Water:
    Henry LC:  2.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+005  hours   (1.053E+004 days)
    Half-Life from Model Lake : 2.758E+006  hours   (1.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0348          5.43         1000       
   Water     44.6            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 952 hr


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